Molecule FYI-1002858

A

Molecule Summary:

ID: FYI-1002858
Names:
InChIKey: XMVRIQFKEVJZEP-UHFFFAOYSA-N
SMILES: CC(=O)OCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Sc2ccccc2

Received at FYIcenter.com on: 2023-04-24

Molecule ID: FYI-1002858 Edit

Molecule Structure InChIKey: XMVRIQFKEVJZEP-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(=O)OCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Sc2ccccc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1002858
FYIcenter.com

 28 29  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    5.7876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    8.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   14.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 13 14  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002858-3D
FYIcenter.com

 47 48  0     0  0  0  0  0  0999 V2000
    4.4004    2.0466   -0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6172   -1.1388   -1.1717 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1520    1.3466    2.1686 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5449   -1.6472   -0.2269 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0718   -1.7612    2.7523 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7560   -0.2362   -1.1148 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7649   -2.5241   -0.7547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5287   -1.0451   -2.4573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4156   -2.4662    0.5967 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9583   -1.1030   -2.7465 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2730   -0.7530    1.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4364   -3.4135    0.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8252   -2.7893    0.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3077   -0.4251   -0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1865    0.6222    1.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3335   -1.2764    0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2651   -1.7062    1.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2509   -2.2202   -0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2212    0.9501   -0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1605    1.4736    0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8776    2.4324    0.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3839    1.9077   -0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9376    3.8056    1.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0694   -1.0902   -1.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9505    2.7563   -1.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5041    4.6541    0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0107    4.1293   -0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4285   -0.5287   -1.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2020   -3.8432    1.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4006   -4.2229    0.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5572   -3.5396    1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8621   -1.9916    1.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3901   -2.3494    0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3583   -0.4345   -3.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6804   -1.9977   -3.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3465    2.3474   -2.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5509    5.7233    0.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4523    4.7899   -1.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0959   -1.3272   -0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8408   -0.0882   -1.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3519    0.2526   -0.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 21  1  0  0  0  0
  4 18  1  0  0  0  0
  4 24  1  0  0  0  0
  5 17  2  0  0  0  0
  8 24  2  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
  9 34  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 18  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 16 33  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 40  1  0  0  0  0
 23 26  2  0  0  0  0
 23 41  1  0  0  0  0
 24 28  1  0  0  0  0
 25 27  2  0  0  0  0
 25 42  1  0  0  0  0
 26 27  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
$$$$

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2023-05-09, 2368👍, 0💬